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- W74414091 endingPage "90" @default.
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- W74414091 abstract "Property structure relationships in materials can be studied by a number of computational approaches such as ab initio quantum chemistry calculations, ab initio molecular dynamics (MD) simulations, classical MD and Monte-Carlo simulations, finite element modelling, etc. A choice of the computational method depends on the time and length scales and computational resources available. At the current stage of method and hardware development, ab initio quantum chemistry calculations are best suited for studying energy-structure relationships in relatively small systems consisting of tens of atoms. Ab initio MD simulations allow one to study dynamics of systems on a picosecond time scale for systems consisting of hundreds of atoms. Energy and forces in ab initio MD simulations are obtained from solving the electronic structure problem “on the fly”. Parameterization of the energy a system as a function of the relative atom positions, e. g., development of a classical force field, significantly speeds up calculations of the energies and forces in MD simulations, positioning classical MD simulations as the most suitable tool to obtain properties of the systems containing 10-10 atoms on the time scales from 10 to 10 s. However, the value of the property predictions using classical MD simulations is limited to the accuracy of the force field used, making a consistent derivation of a high quality classical force fields central to accurate prediction of the property-structure relationship from MD simulations." @default.
- W74414091 created "2016-06-24" @default.
- W74414091 creator A5028759819 @default.
- W74414091 creator A5042561977 @default.
- W74414091 date "2005-12-30" @default.
- W74414091 modified "2023-10-16" @default.
- W74414091 title "Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes" @default.
- W74414091 cites W142036773 @default.
- W74414091 cites W1527277989 @default.
- W74414091 cites W1721199071 @default.
- W74414091 cites W1972630238 @default.
- W74414091 cites W1973889226 @default.
- W74414091 cites W1974128000 @default.
- W74414091 cites W1975507694 @default.
- W74414091 cites W1977078062 @default.
- W74414091 cites W1978601259 @default.
- W74414091 cites W1981318901 @default.
- W74414091 cites W1984571105 @default.
- W74414091 cites W1986168425 @default.
- W74414091 cites W1987778956 @default.
- W74414091 cites W1991005733 @default.
- W74414091 cites W1993077801 @default.
- W74414091 cites W1993660326 @default.
- W74414091 cites W1995434693 @default.
- W74414091 cites W1997105729 @default.
- W74414091 cites W1997357724 @default.
- W74414091 cites W2004105537 @default.
- W74414091 cites W2007129125 @default.
- W74414091 cites W2008088081 @default.
- W74414091 cites W2013259202 @default.
- W74414091 cites W2015626956 @default.
- W74414091 cites W2016364441 @default.
- W74414091 cites W2017711958 @default.
- W74414091 cites W2020500449 @default.
- W74414091 cites W2021790032 @default.
- W74414091 cites W2022167638 @default.
- W74414091 cites W2026284470 @default.
- W74414091 cites W2029272137 @default.
- W74414091 cites W2030127523 @default.
- W74414091 cites W2040249705 @default.
- W74414091 cites W2041737356 @default.
- W74414091 cites W2045952652 @default.
- W74414091 cites W2046386444 @default.
- W74414091 cites W2047480254 @default.
- W74414091 cites W2048124130 @default.
- W74414091 cites W2049452529 @default.
- W74414091 cites W2051204438 @default.
- W74414091 cites W2051871792 @default.
- W74414091 cites W2052524893 @default.
- W74414091 cites W2054023955 @default.
- W74414091 cites W2054752224 @default.
- W74414091 cites W2056303061 @default.
- W74414091 cites W2059587780 @default.
- W74414091 cites W2062845464 @default.
- W74414091 cites W2066726240 @default.
- W74414091 cites W2069539518 @default.
- W74414091 cites W2074103671 @default.
- W74414091 cites W2077599435 @default.
- W74414091 cites W2078118504 @default.
- W74414091 cites W2078207141 @default.
- W74414091 cites W2078442231 @default.
- W74414091 cites W2078967344 @default.
- W74414091 cites W2079051151 @default.
- W74414091 cites W2079577248 @default.
- W74414091 cites W2080873635 @default.
- W74414091 cites W2081779901 @default.
- W74414091 cites W2086065491 @default.
- W74414091 cites W2086283909 @default.
- W74414091 cites W2087190301 @default.
- W74414091 cites W2087344674 @default.
- W74414091 cites W2087549026 @default.
- W74414091 cites W2089204232 @default.
- W74414091 cites W2089515502 @default.
- W74414091 cites W2092642363 @default.
- W74414091 cites W2093731710 @default.
- W74414091 cites W2094644131 @default.
- W74414091 cites W2094732742 @default.
- W74414091 cites W2106140689 @default.
- W74414091 cites W2110300847 @default.
- W74414091 cites W2127011077 @default.
- W74414091 cites W2137195231 @default.
- W74414091 cites W2143981217 @default.
- W74414091 cites W2150043112 @default.
- W74414091 cites W2151334055 @default.
- W74414091 cites W2165987614 @default.
- W74414091 cites W2330891283 @default.
- W74414091 cites W2333663582 @default.
- W74414091 cites W2482531400 @default.
- W74414091 cites W2949107496 @default.
- W74414091 cites W2950263629 @default.
- W74414091 cites W2950375618 @default.
- W74414091 cites W3098444613 @default.
- W74414091 cites W4236547110 @default.
- W74414091 cites W4244723646 @default.
- W74414091 cites W630513080 @default.
- W74414091 doi "https://doi.org/10.1007/1-4020-2117-8_2" @default.
- W74414091 hasPublicationYear "2005" @default.
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